| SpectraBase Compound ID | 1pW5cG1Vv0u |
|---|---|
| InChI | InChI=1S/C28H42O4/c1-2-3-22-31-27(29)20-14-6-4-5-7-15-21-28(30)32-26(25-18-12-9-13-19-25)23-24-16-10-8-11-17-24/h9-10,12-13,16,18-19,24,26H,2-8,11,14-15,17,20-23H2,1H3 |
| InChIKey | XQGPRRAKUXFRSA-UHFFFAOYSA-N |
| Mol Weight | 442.6 g/mol |
| Molecular Formula | C28H42O4 |
| Exact Mass | 442.30831 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3VZ7GBSFLfa |
|---|---|
| Name | Sebacic acid, butyl (2-(cyclohexenyl-3)-1-phenyl)ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.308309828 u |
| Formula | C28H42O4 |
| InChI | InChI=1S/C28H42O4/c1-2-3-22-31-27(29)20-14-6-4-5-7-15-21-28(30)32-26(25-18-12-9-13-19-25)23-24-16-10-8-11-17-24/h9-10,12-13,16,18-19,24,26H,2-8,11,14-15,17,20-23H2,1H3 |
| InChIKey | XQGPRRAKUXFRSA-UHFFFAOYSA-N |
| Molecular Weight | 442.640 g/mol |
| SMILES | C(CCCCCCCC(OC(C1=CC=CC=C1)CC1C=CCCC1)=O)C(OCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.839244 |